Related papers: Benchmarking GW against exact diagonalization for …
We derive rigorously the leading order of the correlation energy of a Fermi gas in a scaling regime of high density and weak interaction. The result verifies the prediction of the random-phase approximation. Our proof refines the method of…
We develop a formalism to calculate the quasi-particle energy within the GW many-body perturbation correction to the density functional theory (DFT). The occupied and virtual orbitals of the Kohn-Sham (KS) Hamiltonian are replaced by…
We give a detailed presentation of our recent scheme to include correlation effects in molecular transport calculations using the GW approximation within the non-equilibrium Keldysh formalism. We restrict the GW self-energy to the central…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
We present two new developments for computing excited state energies within the $GW$ approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed into two parts: one is deterministic while…
The physics of electronic energy level alignment at interfaces formed between molecules and metals can in general be accurately captured by the \emph{ab initio} $GW$ approach. However, the computational cost of such $GW$ calculations for…
The many-body $GW$ formalism, for the calculation of ionization potentials or electronic affinities, relies on the frequency-dependent dielectric function built from the electronic degrees of freedom. Considering the case of water as a…
We derive the explicit expression of the three self-energies that one encounters in many-body perturbation theory: the well-known $GW$ self-energy, as well as the particle-particle and electron-hole $T$-matrix self-energies. Each of these…
We investigate the performance of the GW approximation by comparison to exact results for small model systems. The role of the chemical potentials in Dyson's equation as well as the consequences of numerical resonance broadening are…
We have implemented the so called GW approximation (GWA) based on an all-electron full-potential Projector Augmented Wave (PAW) method. For the screening of the Coulomb interaction W we tested three different plasmon-pole dielectric…
We present quasiparticle (QP) energies from fully self-consistent $GW$ (sc$GW$) calculations for a set of prototypical semiconductors and insulators within the framework of the projector-augmented wave methodology. To obtain converged…
Two state-of-the-art computational approaches: quantum Monte Carlo (QMC), based on accurate total energies, and GW with exciton effects (GW-BSE), based on perturbation theory are employed to calculate ionization potentials, electron…
The $GW$-Bethe-Salpeter Equation (BSE) method is promising for calculating the low-lying excited states of molecular systems. So far, it has only been applied to rather small molecules, and in the commonly implemented diagonal…
We review the Bethe-Salpeter equation (BSE) approach to the calculation of electronic excitation energies of molecular systems. We recall the general Green's function many-theory formalism and give the working equations of the BSE approach…
We expand on a recently introduced alternate framework for $GW$ simulation of charged excitations [Scott et. al., J. Chem. Phys., 158, 124102 (2023)], based around the conservation of directly computed spectral moments of the GW…
The semi-empirical Pariser-Parr-Pople (PPP) Hamiltonian is reviewed for its ability to provide a minimal model of the chemistry of conjugated $\pi$-electron systems, and its current applications and limitations are discussed. From its…
The fully self-consistent $GW$ (sc$GW$) method with the iterative solution of Dyson equation provides a consistent approach for describing the ground and excited states without any dependence on the mean-field reference. In this work, we…
Atomic properties of $n=3$ states of the W$^{56+}$ $-$ W$^{61+}$ ions are systematically investigated through two state-of-the-art methods, namely, the second-order many-body perturbation theory, and the multi-configuration…
We provide an in-depth examination of the $GW$ approximation of Green's function many-body perturbation theory by detailing both its theoretical and practical aspects in the realm of quantum chemistry. First, the quasiparticle context is…
The random phase approximation (RPA) builds in correlations left out by mean-field theory. In full 0-hbar-omega shell-model spaces we calculate the Hartree-Fock + RPA binding energy, and compare it to exact diagonalization. We find that in…